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[ CAS No. 87-99-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 87-99-0
Chemical Structure| 87-99-0
Structure of 87-99-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 87-99-0 ]

CAS No. :87-99-0 MDL No. :MFCD00064292
Formula : C5H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :HEBKCHPVOIAQTA-NGQZWQHPSA-N
M.W : 152.15 Pubchem ID :6912
Synonyms :
Xylite;Adonitol;Adonite;D-Xylitol;Ribitol

Calculated chemistry of [ 87-99-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 5.0
Molar Refractivity : 31.96
TPSA : 101.15 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.34
Log Po/w (XLOGP3) : -2.48
Log Po/w (WLOGP) : -2.95
Log Po/w (MLOGP) : -2.33
Log Po/w (SILICOS-IT) : -1.59
Consensus Log Po/w : -1.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.04
Solubility : 1680.0 mg/ml ; 11.0 mol/l
Class : Highly soluble
Log S (Ali) : 0.9
Solubility : 1200.0 mg/ml ; 7.91 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 2.06
Solubility : 17300.0 mg/ml ; 114.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.94

Safety of [ 87-99-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 87-99-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 87-99-0 ]
  • Downstream synthetic route of [ 87-99-0 ]

[ 87-99-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 87-99-0 ]
  • [ 609-06-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2009, vol. 351, # 10, p. 1523 - 1530
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